# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e74d5919-b264-43ec-8c3c-7f7c228886da/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na10CaSn12 / I-43m (217) / materials id 30252](https://mdr.nims.go.jp/datasets/b1de11f6-f7f9-4c2b-955b-5309f59004fe) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.550569840000000, 5.550569840000000, 5.550569840000000 ] # a - [ 5.550569840000000, -5.550569840000000, 5.550569840000000 ] # b - [ 5.550569840000000, 5.550569840000000, -5.550569840000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.386232860000000, 0.386232860000000, 0.386232860000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.613767140000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.613767140000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.613767140000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Sn # 12 coordinates: [ 0.628712790000000, 0.817273460000000, 0.628712790000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.188560670000000, 0.371287210000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.371287210000000, 0.188560670000000 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.182726540000000, 0.811439330000000, 0.811439330000000 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.811439330000000, 0.811439330000000, 0.182726540000000 ] mass: 118.710000 - symbol: Sn # 17 coordinates: [ 0.628712790000000, 0.628712790000000, 0.817273460000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.371287210000000, 0.188560670000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.188560670000000, 0.371287210000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.817273460000000, 0.628712790000000, 0.628712790000000 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.371287210000000, 0.000000000000000, 0.188560670000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.188560670000000, 0.000000000000000, 0.371287210000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.811439330000000, 0.182726540000000, 0.811439330000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.090080841141168, 0.090080841141168 ] # a* - [ 0.090080841141168, 0.000000000000000, 0.090080841141168 ] # b* - [ 0.090080841141168, 0.090080841141168, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.101139679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.101139679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.101139679999999 ] # c points: - 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symbol: Sn # 46 coordinates: [ 0.591363270000000, 0.220076060000000, 0.591363270000000 ] mass: 118.710000 reduced_to: 34supercell: lattice: - [ 11.101139679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.101139679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.101139679999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.193116430000000, 0.193116430000000, 0.193116430000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.693116430000000, 0.306883570000000, 0.306883570000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.306883570000000, 0.306883570000000, 0.693116430000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.306883570000000, 0.693116430000000, 0.306883570000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - 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